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Understanding Homogeneous Nucleation In Solidification Of Aluminum By Molecular Dynamics Simulations, A. Mahata, Mohsen Asle Zaeem, M. I. Baskes
Understanding Homogeneous Nucleation In Solidification Of Aluminum By Molecular Dynamics Simulations, A. Mahata, Mohsen Asle Zaeem, M. I. Baskes
Materials Science and Engineering Faculty Research & Creative Works
Homogeneous nucleation from aluminum (Al) melt was investigated by million-atom molecular dynamics simulations utilizing the second nearest neighbor modified embedded atom method potentials. The natural spontaneous homogenous nucleation from the Al melt was produced without any influence of pressure, free surface effects and impurities. Initially isothermal crystal nucleation from undercooled melt was studied at different constant temperatures, and later superheated Al melt was quenched with different cooling rates. The crystal structure of nuclei, critical nucleus size, critical temperature for homogenous nucleation, induction time, and nucleation rate were determined. The quenching simulations clearly revealed three temperature regimes: sub-critical nucleation, super-critical nucleation, …
The Anisotropy Of Hexagonal Close-Packed And Liquid Interface Free Energy Using Molecular Dynamics Simulations Based On Modified Embedded-Atom Method, Ebrahim Asadi, Mohsen Asle Zaeem
The Anisotropy Of Hexagonal Close-Packed And Liquid Interface Free Energy Using Molecular Dynamics Simulations Based On Modified Embedded-Atom Method, Ebrahim Asadi, Mohsen Asle Zaeem
Materials Science and Engineering Faculty Research & Creative Works
This work aims to comprehensively study the anisotropy of the hexagonal close-packed (HCP)-liquid interface free energy using molecular dynamics (MD) simulations based on the modified-embedded atom method (MEAM). As a case study, all the simulations are performed for Magnesium (Mg). The solid-liquid coexisting approach is used to accurately calculate the melting point and melting properties. Then, the capillary fluctuation method (CFM) is used to determine the HCP-liquid interface free energy (γ) and anisotropy parameters. In CFM, a continuous order parameter is employed to accurately locate the HCP-liquid interface location, and the HCP symmetry-adapted spherical harmonics are used to expand γ …
Self-Consistent Modification To The Electron Density Of States Due To Electron-Phonon Coupling In Metals, Fatih Dogan, Frank Marsiglio
Self-Consistent Modification To The Electron Density Of States Due To Electron-Phonon Coupling In Metals, Fatih Dogan, Frank Marsiglio
Materials Science and Engineering Faculty Research & Creative Works
The "standard" theory of a normal metal consists of an effective electron band which interacts with phonons and impurities. The effects due to the electron-phonon interaction are often delineated within the Migdal approximation; the properties of many simple metals are reasonably well described with such a description. On the other hand, if the electron-phonon interaction is sufficiently strong, a polaron approach is more appropriate. The purpose of this paper is to examine to what degree the Migdal approximation is self-consistent, as the coupling strength increases. We find that changes in the electron density of states become significant for very large …